(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C23H27FO4S — CID 90443541

IUPAC(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCO[C@H]1[C@@H](F)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H27FO4S/c1-2-3-14-25-21-19(24)20-18(27-23(21)29-17-12-8-5-9-13-17)15-26-22(28-20)16-10-6-4-7-11-16/h4-13,18-23H,2-3,14-15H2,1H3/t18-,19+,20-,21+,22?,23-/m1/s1
InChIKeyZOXPPPCQRVDGAB-HJRJFAHRSA-N
MW418.53 g/mol
LogP5.14
Rot. Bonds7

About (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 90443541) has the molecular formula C23H27FO4S and a molecular weight of 418.53 g/mol. Its IUPAC name is (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID90443541
Molecular FormulaC23H27FO4S
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCO[C@H]1[C@@H](F)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H27FO4S/c1-2-3-14-25-21-19(24)20-18(27-23(21)29-17-12-8-5-9-13-17)15-26-22(28-20)16-10-6-4-7-11-16/h4-13,18-23H,2-3,14-15H2,1H3/t18-,19+,20-,21+,22?,23-/m1/s1
InChIKeyZOXPPPCQRVDGAB-HJRJFAHRSA-N
XLogP5.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 90443541) is (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCO[C@H]1[C@@H](F)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.
What is the InChIKey of (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ZOXPPPCQRVDGAB-HJRJFAHRSA-N. The full InChI is InChI=1S/C23H27FO4S/c1-2-3-14-25-21-19(24)20-18(27-23(21)29-17-12-8-5-9-13-17)15-26-22(28-20)16-10-6-4-7-11-16/h4-13,18-23H,2-3,14-15H2,1H3/t18-,19+,20-,21+,22?,23-/m1/s1.
What are the key properties of (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 418.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 90443541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).